PubChemLite - Schembl7408273 (C34H30N6O7S2)

Structural Information

Molecular Formula

SMILES

CCC(C1=CC(=CC=C1)NS(=O)(=O)C2=NC=C(C=C2)C#N)C3=C(CC(OC3=O)(CC)C4=CC(=CC=C4)NS(=O)(=O)C5=NC=C(C=C5)C#N)O

InChI

InChI=1S/C34H30N6O7S2/c1-3-28(24-7-5-9-26(15-24)39-48(43,44)30-13-11-22(18-35)20-37-30)32-29(41)17-34(4-2,47-33(32)42)25-8-6-10-27(16-25)40-49(45,46)31-14-12-23(19-36)21-38-31/h5-16,20-21,28,39-41H,3-4,17H2,1-2H3

InChIKey

AEIMLFGZRFRJQE-UHFFFAOYSA-N

Compound name

5-cyano-N-[3-[1-[2-[3-[(5-cyanopyridin-2-yl)sulfonylamino]phenyl]-2-ethyl-4-hydroxy-6-oxo-3H-pyran-5-yl]propyl]phenyl]pyridine-2-sulfonamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	699.16902	267.6
[M+Na]+	721.15096	274.0
[M-H]-	697.15446	271.7
[M+NH4]+	716.19556	263.0
[M+K]+	737.12490	267.7
[M+H-H2O]+	681.15900	248.6
[M+HCOO]-	743.15994	265.1
[M+CH3COO]-	757.17559	272.6
[M+Na-2H]-	719.13641	265.6
[M]+	698.16119	260.0
[M]-	698.16229	260.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

699.16902

267.6

[M+Na]+

721.15096

274.0

[M-H]-

697.15446

271.7

[M+NH4]+

716.19556

263.0

[M+K]+

737.12490

267.7

[M+H-H2O]+

681.15900

248.6

[M+HCOO]-

743.15994

265.1

[M+CH3COO]-

757.17559

272.6

[M+Na-2H]-

719.13641

265.6

[M]+

698.16119

260.0

[M]-

698.16229

260.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl7408273

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe